#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012917.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012917_Fobs loop_ _publ_author_name 'Rozier, Patrick' 'Vendier, Laure' 'Galy, Jean' _publ_section_title ; KVTeO~5~ and a redetermination of the Na homologue ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i111 _journal_page_last i113 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.100 _cell_angle_gamma 90.000 _cell_length_a 6.3870 _cell_length_b 11.6150 _cell_length_c 6.8840 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.6198 _cod_data_source_file br1380Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KVTeO5 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.81 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 269.43 273.74 16.63 o 2 0 0 48535.00 47911.27 1228.92 o 3 0 0 7000.84 7439.55 165.90 o 4 0 0 6849.93 7479.91 176.06 o 5 0 0 828.76 858.87 29.30 o 6 0 0 233.93 192.73 27.64 o 7 0 0 1811.95 1746.72 145.43 o 8 0 0 1435.29 1444.95 170.15 o 9 0 0 900.96 821.22 138.54 o 1 1 0 4994.47 5001.48 123.01 o 2 1 0 4213.23 3894.02 76.53 o 3 1 0 1997.52 2033.84 37.71 o 4 1 0 1851.83 1840.09 66.71 o 5 1 0 199.67 201.35 13.71 o 6 1 0 123.35 115.42 23.21 o 7 1 0 554.25 559.72 47.39 o 8 1 0 542.67 569.14 61.75 o 9 1 0 614.23 506.86 71.00 o 0 2 0 16002.20 15051.48 569.62 o 1 2 0 172.43 186.28 8.44 o 2 2 0 12342.30 12359.95 286.72 o 3 2 0 262.43 265.90 11.42 o 4 2 0 9874.87 10164.45 186.01 o 5 2 0 41.14 43.59 13.42 o 6 2 0 7769.38 8083.62 216.37 o 7 2 0 395.57 362.90 33.95 o 8 2 0 2774.92 3135.38 180.13 o 9 2 0 1098.46 908.74 101.00 o 1 3 0 42579.07 42014.33 1220.85 o 2 3 0 1688.63 1697.36 50.68 o 3 3 0 15412.70 15700.67 321.19 o 4 3 0 253.35 250.26 12.18 o 5 3 0 3589.60 3676.74 83.89 o 6 3 0 1338.08 1293.49 64.88 o 7 3 0 586.11 562.60 42.52 o 8 3 0 1379.32 1408.62 131.04 o 9 3 0 1460.34 1459.06 128.31 o 0 4 0 57.80 76.37 11.90 o 1 4 0 15.12 -3.20 7.52 o 2 4 0 6.72 28.33 6.38 o 3 4 0 5971.86 6038.83 134.83 o 4 4 0 5550.63 5706.97 123.45 o 5 4 0 447.53 440.60 18.35 o 6 4 0 1965.30 1998.21 68.11 o 7 4 0 95.90 63.66 20.62 o 8 4 0 205.26 272.84 120.89 o 9 4 0 249.15 230.61 57.38 o 1 5 0 21286.70 19951.03 591.06 o 2 5 0 3043.07 2863.32 73.56 o 3 5 0 18570.63 18958.40 401.28 o 4 5 0 4063.60 4053.85 98.80 o 5 5 0 12398.92 12853.63 282.27 o 6 5 0 720.41 690.98 34.44 o 7 5 0 3879.66 4403.13 165.00 o 8 5 0 88.15 53.78 36.56 o 9 5 0 1229.80 969.30 110.20 o 0 6 0 1015.85 991.42 46.86 o 1 6 0 81.69 95.23 9.58 o 2 6 0 2128.93 2103.42 80.40 o 3 6 0 642.70 661.78 27.16 o 4 6 0 699.43 728.88 30.77 o 5 6 0 111.73 111.17 13.29 o 6 6 0 1390.42 1465.28 74.28 o 7 6 0 112.58 122.88 32.21 o 8 6 0 1054.90 907.96 97.53 o 9 6 0 347.64 249.57 84.09 o 1 7 0 3462.49 3335.03 126.16 o 2 7 0 1829.88 1710.88 54.34 o 3 7 0 5511.40 5334.45 134.90 o 4 7 0 812.28 776.49 42.23 o 5 7 0 8656.39 9225.32 281.12 o 6 7 0 2.14 6.29 13.36 o 7 7 0 5036.14 5591.13 293.95 o 8 7 0 6.61 -41.46 46.88 o 9 7 0 1235.22 1148.44 172.59 o 0 8 0 11692.34 11638.49 417.49 o 1 8 0 2956.91 2741.91 86.08 o 2 8 0 11240.10 11165.85 299.85 o 3 8 0 8025.49 8062.67 267.87 o 4 8 0 7695.79 7885.94 324.34 o 5 8 0 2166.66 2198.37 111.40 o 6 8 0 3417.53 3684.86 179.95 o 7 8 0 4.88 -10.17 36.24 o 8 8 0 1070.80 1143.69 137.89 o 1 9 0 4872.06 4691.52 146.38 o 2 9 0 10.72 2.24 22.20 o 3 9 0 159.00 177.33 24.03 o 4 9 0 229.36 261.31 36.66 o 5 9 0 3.25 1.67 31.36 o 6 9 0 23.19 18.01 28.76 o 7 9 0 99.14 79.29 36.44 o 8 9 0 228.98 270.92 65.63 o 0 10 0 2375.59 2312.12 150.15 o 1 10 0 43.48 38.35 23.01 o 2 10 0 7843.87 7688.86 286.30 o 3 10 0 62.07 107.01 29.47 o 4 10 0 7774.93 8227.83 351.97 o 5 10 0 369.20 414.67 65.30 o 6 10 0 6329.22 6844.74 380.85 o 7 10 0 357.06 316.63 60.59 o 8 10 0 2239.97 1979.92 143.83 o 1 11 0 327.14 245.85 38.80 o 2 11 0 1214.36 1180.18 81.05 o 3 11 0 1553.44 1592.23 89.35 o 4 11 0 872.59 906.94 66.93 o 5 11 0 1725.41 1887.51 140.49 o 6 11 0 59.14 61.79 26.85 o 7 11 0 804.37 800.88 113.97 o 8 11 0 78.51 115.79 78.14 o 0 12 0 8985.88 9898.14 428.33 o 1 12 0 192.73 107.09 34.54 o 2 12 0 5018.30 5152.20 216.15 o 3 12 0 73.63 60.99 31.07 o 4 12 0 1410.55 1544.60 108.24 o 5 12 0 83.27 31.04 59.45 o 6 12 0 105.28 54.88 52.43 o 7 12 0 629.91 589.23 100.70 o 1 13 0 6882.88 7607.99 340.20 o 2 13 0 121.72 84.02 34.15 o 3 13 0 3563.46 3982.45 220.53 o 4 13 0 39.86 7.67 34.90 o 5 13 0 902.58 895.89 103.14 o 6 13 0 399.38 370.17 76.83 o 7 13 0 1182.72 1035.29 139.77 o 0 14 0 771.76 734.97 104.28 o 1 14 0 20.52 22.62 34.13 o 2 14 0 635.58 615.25 73.83 o 3 14 0 1.17 -11.50 34.51 o 4 14 0 0.18 -49.85 77.07 o 5 14 0 48.58 88.59 46.79 o 6 14 0 16.85 53.30 61.35 o 1 15 0 5056.12 5831.45 439.59 o 2 15 0 136.76 184.16 50.26 o 3 15 0 2410.74 2272.57 195.96 o 4 15 0 173.84 184.18 65.61 o 5 15 0 799.53 820.82 110.01 o 0 16 0 2661.96 3210.43 366.75 o 1 16 0 14.89 7.67 42.56 o 2 16 0 1622.99 1902.14 162.50 o 3 16 0 12.46 -27.23 42.56 o 4 16 0 123.77 118.92 60.61 o 5 16 0 139.12 80.56 69.06 o 1 17 0 1368.57 1360.16 141.88 o 2 17 0 220.84 279.77 72.53 o 3 17 0 1345.53 1520.19 159.57 o 4 17 0 221.19 203.01 72.53 o 0 18 0 1389.21 1323.81 207.79 o 1 18 0 47.72 76.32 92.04 o 2 18 0 1500.66 1369.80 174.70 o -10 1 1 171.88 184.17 77.12 o -9 1 1 1226.01 1119.44 112.62 o -8 1 1 3081.20 3305.09 213.04 o -7 1 1 3756.07 3982.65 218.94 o -6 1 1 6373.11 6355.44 187.37 o -5 1 1 7047.88 7189.99 163.05 o -4 1 1 8099.23 8262.00 167.07 o -3 1 1 18980.47 19318.63 360.14 o -2 1 1 2700.99 2598.70 60.20 o -1 1 1 10281.99 10581.62 232.69 o 0 1 1 7074.22 6408.01 413.13 o 1 1 1 707.08 680.71 29.15 o 2 1 1 14884.33 14761.75 280.93 o 3 1 1 2997.74 3012.35 57.82 o 4 1 1 12262.79 12696.92 233.81 o 5 1 1 3328.19 3504.58 72.73 o 6 1 1 11857.38 12644.24 322.45 o 7 1 1 2907.45 3131.28 182.65 o 8 1 1 3425.85 3269.79 312.65 o -10 2 1 12.12 22.62 76.31 o -9 2 1 580.46 559.48 88.68 o -8 2 1 30.68 3.32 49.66 o -7 2 1 1566.76 1591.77 82.36 o -6 2 1 2814.27 2866.72 85.08 o -5 2 1 2906.36 2848.96 62.51 o -4 2 1 12971.79 13119.01 298.33 o -3 2 1 721.71 778.29 21.62 o -2 2 1 11981.31 11742.51 252.90 o -1 2 1 493.29 564.03 22.26 o 0 2 1 2000.19 1855.22 38.61 o 1 2 1 4624.11 4199.67 90.79 o 2 2 1 812.47 975.53 24.77 o 3 2 1 18159.70 18310.03 322.62 o 4 2 1 33.89 37.91 7.48 o 5 2 1 13221.59 13810.24 256.16 o 6 2 1 588.72 573.72 28.25 o 7 2 1 1530.84 1531.15 88.55 o 8 2 1 399.77 402.04 44.68 o -9 3 1 409.54 376.77 64.94 o -8 3 1 246.29 264.01 40.88 o -7 3 1 522.30 523.47 49.98 o -6 3 1 470.63 434.12 50.17 o -5 3 1 17.87 15.39 10.98 o -4 3 1 347.26 360.49 26.72 o -3 3 1 5590.72 5721.38 136.17 o -2 3 1 1191.45 988.09 30.53 o -1 3 1 12498.17 12146.19 314.15 o 0 3 1 26670.15 24157.15 685.08 o 1 3 1 25868.42 24141.42 577.99 o 2 3 1 14042.22 13545.89 284.89 o 3 3 1 2798.36 2739.65 54.97 o 4 3 1 3650.73 3673.71 66.93 o 5 3 1 284.80 266.19 14.98 o 6 3 1 1144.79 1082.25 67.30 o 7 3 1 341.41 321.79 70.28 o 8 3 1 400.12 344.38 43.99 o -9 4 1 613.38 540.42 90.27 o -8 4 1 3260.21 3450.41 185.54 o -7 4 1 2937.32 3120.06 173.64 o -6 4 1 5744.24 5707.53 170.30 o -5 4 1 7004.37 7168.92 181.49 o -4 4 1 4496.48 4575.52 92.01 o -3 4 1 10908.67 11211.46 276.63 o -2 4 1 3682.39 3690.46 101.29 o -1 4 1 5288.82 4803.71 112.86 o 0 4 1 5324.51 5210.34 135.52 o 1 4 1 6281.88 5949.46 126.01 o 2 4 1 7193.13 7215.92 164.55 o 3 4 1 10407.77 10696.13 230.17 o 4 4 1 4305.28 4376.79 99.37 o 5 4 1 7375.39 7478.88 173.67 o 6 4 1 1438.82 1475.77 56.23 o 7 4 1 5339.46 5869.14 276.03 o 8 4 1 740.91 701.81 71.69 o -9 5 1 412.38 274.20 88.32 o -8 5 1 413.89 435.67 57.64 o -7 5 1 519.94 523.83 40.83 o -6 5 1 72.17 67.68 21.38 o -5 5 1 188.54 189.61 24.95 o -4 5 1 1670.78 1669.73 43.84 o -3 5 1 6492.34 6448.98 154.84 o -2 5 1 4126.60 4113.96 102.49 o -1 5 1 4666.87 4599.10 129.16 o 0 5 1 961.30 1074.72 35.25 o 1 5 1 16.94 16.75 7.86 o 2 5 1 2498.81 2368.93 59.80 o 3 5 1 4426.39 4244.87 94.49 o 4 5 1 3969.79 3748.86 181.19 o 5 5 1 33.57 25.53 9.20 o 6 5 1 53.48 50.57 17.47 o 7 5 1 0.70 1.57 20.36 o 8 5 1 91.45 51.90 32.77 o -9 6 1 659.58 716.06 167.80 o -8 6 1 2578.84 2689.16 209.16 o -7 6 1 15.43 18.99 32.59 o -6 6 1 1084.39 1055.13 105.25 o -5 6 1 332.10 335.57 15.21 o -4 6 1 1072.40 1056.53 41.72 o -3 6 1 6422.23 6576.41 176.86 o -2 6 1 6931.40 6926.03 233.07 o -1 6 1 18369.41 17523.32 688.54 o 0 6 1 14927.28 13924.95 539.46 o 1 6 1 22921.75 20765.24 1455.10 o 2 6 1 18031.90 17414.02 643.26 o 3 6 1 4887.39 4820.64 120.36 o 4 6 1 1611.24 1672.14 58.55 o 5 6 1 3793.50 3960.49 168.00 o 6 6 1 0.07 0.80 12.83 o 7 6 1 2510.41 2493.70 158.53 o 8 6 1 265.22 231.50 46.03 o -9 7 1 2223.85 2200.88 214.99 o -8 7 1 55.58 58.89 108.73 o -7 7 1 1411.24 1259.77 155.30 o -6 7 1 1109.27 960.65 59.67 o -5 7 1 1543.70 1521.84 60.90 o -4 7 1 1332.13 1341.19 49.12 o -3 7 1 25.92 49.44 14.83 o -2 7 1 10423.47 10382.71 253.48 o -1 7 1 2902.93 2956.75 94.43 o 0 7 1 4757.89 4645.65 129.05 o 1 7 1 2008.00 1930.33 54.92 o 2 7 1 2085.02 1950.64 126.29 o 3 7 1 3407.39 3359.57 92.39 o 4 7 1 549.94 485.60 43.66 o 5 7 1 1183.87 1186.99 67.32 o 6 7 1 1526.91 1516.44 117.59 o 7 7 1 27.46 22.10 28.38 o 8 7 1 2562.35 2367.99 180.38 o -9 8 1 184.84 181.97 62.46 o -8 8 1 594.12 569.30 85.98 o -7 8 1 304.90 278.01 35.35 o -6 8 1 311.29 298.97 27.29 o -5 8 1 251.61 245.56 35.71 o -4 8 1 397.23 302.93 45.73 o -3 8 1 1027.89 972.89 56.54 o -2 8 1 2538.29 2402.35 165.78 o -1 8 1 2721.90 2811.17 84.43 o 0 8 1 1976.74 1966.30 60.68 o 1 8 1 4090.76 3897.02 125.43 o 2 8 1 1453.65 1417.69 88.45 o 3 8 1 1128.57 1110.88 45.42 o 4 8 1 686.71 662.28 35.70 o 5 8 1 824.58 783.26 50.84 o 6 8 1 168.87 169.91 26.64 o 7 8 1 1230.64 1166.56 89.55 o 8 8 1 10.98 -7.67 57.90 o -8 9 1 240.07 180.86 55.17 o -7 9 1 2463.67 2464.89 207.53 o -6 9 1 577.60 538.47 79.39 o -5 9 1 1206.55 1235.63 79.91 o -4 9 1 3422.62 3471.76 155.61 o -3 9 1 850.47 829.03 58.96 o -2 9 1 9221.44 9292.50 306.64 o -1 9 1 3316.18 3230.45 103.90 o 0 9 1 10870.45 10304.20 285.89 o 1 9 1 10050.65 9628.08 288.14 o 2 9 1 4311.44 4139.03 409.90 o 3 9 1 4579.19 4600.96 191.30 o 4 9 1 3187.40 3146.15 143.57 o 5 9 1 996.66 999.93 104.25 o 6 9 1 1873.31 1939.74 100.47 o 7 9 1 21.37 7.24 28.45 o 8 9 1 3117.41 2836.66 431.13 o -8 10 1 69.43 37.24 56.49 o -7 10 1 549.09 510.11 78.30 o -6 10 1 1.24 9.50 16.40 o -5 10 1 312.02 360.56 46.43 o -4 10 1 128.48 137.04 29.48 o -3 10 1 214.31 221.51 33.90 o -2 10 1 43.37 0.67 22.28 o -1 10 1 2578.49 2497.93 162.35 o 0 10 1 1912.42 1825.22 69.04 o 1 10 1 561.36 540.90 34.62 o 2 10 1 1205.87 1034.44 135.89 o 3 10 1 94.36 76.34 34.53 o 4 10 1 48.23 35.87 25.61 o 5 10 1 151.34 100.83 32.45 o 6 10 1 778.69 888.68 120.41 o 7 10 1 1.52 24.97 63.55 o -8 11 1 532.46 613.14 86.71 o -7 11 1 470.66 386.54 72.36 o -6 11 1 1028.66 1108.54 96.40 o -5 11 1 2928.78 3154.99 214.84 o -4 11 1 759.33 815.84 69.64 o -3 11 1 4320.57 4325.37 212.22 o -2 11 1 1206.20 1375.48 81.43 o -1 11 1 5156.66 5051.82 205.40 o 0 11 1 2511.99 2563.17 113.52 o 1 11 1 2859.33 2786.91 138.24 o 2 11 1 7622.19 7677.81 353.90 o 3 11 1 705.73 564.48 50.02 o 4 11 1 8143.05 8655.13 704.15 o 5 11 1 105.71 73.16 45.87 o 6 11 1 2833.63 2891.07 208.76 o 7 11 1 68.67 88.60 100.10 o -7 12 1 529.37 546.76 93.37 o -6 12 1 834.34 733.59 92.11 o -5 12 1 1062.20 1193.70 105.94 o -4 12 1 362.50 465.05 105.05 o -3 12 1 1834.61 1895.56 220.49 o -2 12 1 283.44 234.23 38.01 o -1 12 1 3097.46 3106.00 153.08 o 0 12 1 1129.72 1091.47 77.91 o 1 12 1 1143.62 1116.13 66.34 o 2 12 1 688.02 768.71 58.48 o 3 12 1 823.49 755.23 71.60 o 4 12 1 1127.21 1018.16 87.09 o 5 12 1 464.49 484.08 65.31 o 6 12 1 309.89 284.10 60.66 o 7 12 1 1212.86 1135.65 146.39 o -7 13 1 471.59 393.07 75.80 o -6 13 1 1666.41 1894.08 160.78 o -5 13 1 1606.19 1693.30 199.38 o -4 13 1 1191.17 1227.00 123.92 o -3 13 1 570.37 523.13 85.92 o -2 13 1 132.75 76.35 42.20 o -1 13 1 2.14 -22.62 26.46 o 0 13 1 109.83 57.16 34.53 o 1 13 1 101.92 84.01 30.69 o 2 13 1 123.52 141.57 38.37 o 3 13 1 87.55 88.61 38.36 o 4 13 1 1336.31 1397.55 125.33 o 5 13 1 900.31 916.34 93.90 o 6 13 1 1223.61 1066.07 125.60 o -6 14 1 1042.73 994.27 230.23 o -5 14 1 1144.19 1260.59 136.46 o -4 14 1 3802.36 4302.97 458.50 o -3 14 1 319.22 292.59 50.68 o -2 14 1 3822.40 4129.04 264.79 o -1 14 1 1115.71 1187.00 94.03 o 0 14 1 1633.88 1677.71 132.50 o 1 14 1 2578.85 2564.04 176.50 o 2 14 1 71.87 92.05 34.52 o 3 14 1 5114.74 5492.52 463.88 o 4 14 1 275.78 271.78 57.20 o 5 14 1 4070.22 4485.65 317.54 o 6 14 1 570.96 403.49 77.24 o -6 15 1 199.90 196.09 72.91 o -5 15 1 322.75 241.87 65.65 o -4 15 1 288.12 175.82 60.65 o -3 15 1 22.48 -19.17 72.86 o -2 15 1 90.92 80.55 45.65 o -1 15 1 19.67 -7.67 46.40 o 0 15 1 48.10 15.34 34.13 o 1 15 1 73.06 134.25 41.42 o 2 15 1 7.08 7.67 34.89 o 3 15 1 29.44 53.30 46.02 o 4 15 1 86.62 99.34 57.92 o 5 15 1 60.08 110.84 57.53 o -5 16 1 692.32 889.63 125.72 o -4 16 1 1313.83 1481.54 167.27 o -3 16 1 478.66 557.83 81.83 o -2 16 1 1090.32 1165.09 148.28 o -1 16 1 862.77 958.18 115.06 o 0 16 1 875.60 893.97 85.43 o 1 16 1 900.81 916.36 105.07 o 2 16 1 153.78 76.35 49.88 o 3 16 1 2167.67 2468.95 253.32 o 4 16 1 447.11 350.30 106.78 o -4 17 1 691.74 540.54 103.80 o -3 17 1 1253.10 1238.77 161.83 o -2 17 1 68.37 46.41 57.53 o -1 17 1 262.85 294.41 57.58 o 0 17 1 145.37 192.60 68.68 o 1 17 1 77.08 7.67 57.92 o 2 17 1 867.79 1159.62 126.58 o 3 17 1 17.67 38.35 61.35 o -2 18 1 18.66 7.67 57.90 o -1 18 1 625.59 581.54 98.78 o 0 18 1 320.89 430.75 95.21 o 1 18 1 119.16 122.76 72.89 o 2 18 1 586.38 549.16 93.00 o 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